MMsINC Database Search


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MMsINC code: MMs01667557

Type: Neutral
Formula: C₁₃H₈ClF₄N₃O

SMILES:

Clc1cc(cnc1NC(=O)Nc1ccc(F)cc1)C(F)(F)F

InChI:

InChI=1/C13H8ClF4N3O/c14-10-5-7(13(16,17)18)6-19-11(10)21-12(22)20-9-3-1-8(15)2-4-9/h1-6H,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5581 kcal/mol

Physical Properties
Molecular Weight: 333.672 g/mol	logS: -4.39099	SlogP: 4.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0191716	Sterimol/B1: 2.097	Sterimol/B2: 3.23728	Sterimol/B3: 3.25341
Sterimol/B4: 6.10626	Sterimol/L: 15.8716

Surface and Volume Properties
Accessible surface: 503.038	Positive charged surface: 204.644	Negative charged surface: 298.394	Volume: 250.5
Hydrophobic surface: 331.136	Hydrophilic surface: 171.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.